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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Multiparticle integral and differential correlation functions

This paper formalizes the use of integral and differential cumulants for measurements of multiparticle event-by-event transverse momentum fluctuations, rapidity fluctuations, as well as net-charge fluctuations. This enables the introduction of multiparticle balance functions, defined based on differential correlation functions (factorial cumulants), that suppress two- and three-prong resonance decays effects and enable measurements of underlying long-range correlations obeying quantum number conservation constraints. These multiparticle balance functions satisfy simple sum rules determined by quantum number conservation. It is additionally shown that these multiparticle balance functions arise as an intrinsic component of high-order net-charge cumulants. This implies that the magnitude of these cumulants, measured in a specific experimental acceptance, is strictly constrained by charge conservation and primarily determined by the rapidity and momentum width of these balance functions. The paper also presents techniques to reduce the computation time of differential correlation functions up to order n = 10 based on the methods of moments. Published by the American Physical Society 2024

Physics↗
DOE OSTI2021

An unsupervised machine-learning checkpoint-restart algorithm using Gaussian mixtures for particle-in-cell simulations

We propose an unsupervised machine-learning checkpoint-restart (CR) algorithm for particle-in-cell (PIC) algorithms using Gaussian mixtures (GM). The algorithm compresses the particle population per spatial cell by constructing a velocity distribution function using GM. Particles are reconstructed at restart time by local resampling of the Gaussians. To guarantee fidelity of the CR process, we ensure the exact preservation of invariants such as charge, momentum, and energy for both compression and reconstruction stages, everywhere on the mesh. We also ensure the preservation of Gauss' law after particle reconstruction by exactly matching the density profile at restart time. As a result, the GM CR algorithm is shown to provide a clean, conservative restart capability while potentially affording orders of magnitude savings in input/output requirements. Here, we demonstrate the algorithm using a recently developed exactly energy- and charge-conserving PIC algorithm using both electrostatic and electromagnetic tests. The tests demonstrate not only a high-fidelity CR capability, but also its potential for enhancing the fidelity of the PIC solution for a given particle resolution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
DOE OSTI2019

Multiparticle and charge-dependent azimuthal correlations in heavy-ion collisions at the Relativistic Heavy-Ion Collider

We investigate multi-particle azimuthal correlations in relativistic heavy-ion collisions at a center of mass energy of 200 GeV. We use the IP-Glasma model to initialize the viscous hydrodynamic simulation MUSIC and employ the UrQMD transport model for the low temperature region of the collisions. In addition, we study effects of local charge and global momentum conservation among the sampled particles. With the exception of the lowest order three particle correlator C 112 , our framework provides a good description of the existing charge inclusive azimuthal correlation data for Au+Au and U+U collisions at RHIC. We also introduce results for charge dependent two and three particle correlators in Au+Au and U+U collisions, and make predictions for isobar (Ru+Ru & Zr+Zr) collisions to provide a much needed baseline for the search for the Chiral Magnetic Effect at RHIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

A curvilinear, fully implicit, conservative electromagnetic PIC algorithm in multiple dimensions

Here, we extend a recently proposed fully implicit PIC algorithm for the Vlasov–Darwin model in multiple dimensions (Chen and Chacón (2015) [1]) to curvilinear geometry. As in the Cartesian case, the approach is based on a potential formulation (Φ, A), and overcomes many difficulties of traditional semi-implicit Darwin PIC algorithms. Conservation theorems for local charge and global energy are derived in curvilinear representation, and then enforced discretely by a careful choice of the discretization of field and particle equations. Additionally, the algorithm conserves canonical-momentum in any ignorable direction, and preserves the Coulomb gauge ∇ • A = 0 exactly. An asymptotically well-posed fluid preconditioner allows efficient use of large cell sizes, which are determined by accuracy considerations, not stability, and can be orders of magnitude larger than required in a standard explicit electromagnetic PIC simulation. We demonstrate the accuracy and efficiency properties of the algorithm with numerical experiments in mapped meshes in 1D-3V and 2D-3V.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Fluctuations in heavy ion collisions and global conservation effects

Subensemble is a type of statistical ensemble which is the generalization of grand canonical and canonical ensembles. The subensemble acceptance method (SAM) provides general formulas to correct the cumulants of distributions in heavy-ion collisions for the global conservation of all QCD charges. The method is applicable for an arbitrary equation of state and sufficiently large systems, such as those created in central collisions of heavy ions. The new fluctuation measures insensitive to global conservation effects are presented. The main results are illustrated in the hadron resonance gas and van der Waals fluid frameworks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for Long-Lived Heavy Neutral Leptons with Lepton Flavour Conserving or Violating Decays to a Jet and a Charged Lepton

A search for long-lived heavy neutral leptons (HNLs) is presented, which considers the hadronic final state and coupling scenarios involving all three lepton generations in the 2–20 GeV HNL mass range for the first time. Events comprising two leptons (electrons or muons) and jets are analyzed in a data sample of proton-proton collisions, recorded with the CMS experiment at the CERN LHC at a centre-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 138 fb$^{−1}$. A novel jet tagger, based on a deep neural network, has been developed to identify jets from an HNL decay using various features of the jet and its constituent particles. The network output can be used as a powerful discriminating tool to probe a broad range of HNL lifetimes and masses. Contributions from background processes are determined from data. No excess of events in data over the expected background is observed. Upper limits on the HNL production cross section are derived as functions of the HNL mass and the three coupling strengths V$_{ℓN}$ to each lepton generation ℓ and presented as exclusion limits in the coupling-mass plane, as lower limits on the HNL lifetime, and on the HNL mass. In this search, the most stringent limit on the coupling strength is obtained for pure muon coupling scenarios; values of |$ {V}_{\mu \textrm{N}}^2 $| > 5 (4) × 10$^{−7}$ are excluded for Dirac (Majorana) HNLs with a mass of 10 GeV at a confidence level of 95% that correspond to proper decay lengths of 17 (10) mm.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

CPT-conserved effective mass Hamiltonians through first and higher order charge operator C in a supersymmetric framework

This paper examines the features of a generalized position-dependent mass Hamiltonian H{sub m} in a supersymmetric framework in which the constraints of pseudo-Hermiticity and CPT are naturally embedded. Different representations of the charge operator are considered that lead to new mass-deformed superpotentials W{sub m}(x) which are inherently PT-symmetric. The qualitative spectral behavior of H{sub m} is studied and several interesting consequences are noted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Structure determination of archaea-specific ribosomal protein L46a reveals a novel protein fold

Highlights: • The archaea-specific ribosomal protein L46a has no homology to known proteins. • Three dimensional structure and backbone dynamics of L46a were determined by NMR. • The structure of L46a represents a novel protein fold. • A potential rRNA-binding surface on L46a was identified. • The potential position of L46a on the ribosome was proposed. - Abstract: Three archaea-specific ribosomal proteins recently identified show no sequence homology with other known proteins. Here we determined the structure of L46a, the most conserved one among the three proteins, from Sulfolobus solfataricus P2 using NMR spectroscopy. The structure presents a twisted β-sheet formed by the N-terminal part and two helices at the C-terminus. The L46a structure has a positively charged surface which is conserved in the L46a protein family and is the potential rRNA-binding site. Searching homologous structures in Protein Data Bank revealed that the structure of L46a represents a novel protein fold. The backbone dynamics identified by NMR relaxation experiments reveal significant flexibility at the rRNA binding surface. The potential position of L46a on the ribosome was proposed by fitting the structure into a previous electron microscopy map of the ribosomal 50S subunit, which indicated that L46a contacts to domain I of 23S rRNA near a multifunctional ribosomal protein L7ae.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Topological or rotational non-Abelian gauge fields from Einstein-Skyrme holography

We report analytically known states at non-zero temperature which may serve as a powerful tool to reveal common topological and thermodynamic properties of systems ranging from the QCD phase diagram to topological phase transitions in condensed matter materials. In the holographically dual gravity theory, these are analytic solutions to a five-dimensional non-linear-sigma (Skyrme) model dynamically coupled to Einstein gravity. This theory is shown to be holographically dual to \( \mathcal{N} \) = 4 Super-Yang-Mills theory coupled to an SU(2)-current. All solutions are fully backreacted asymptotically Anti-de Sitter (AdS) black branes or holes. One family of global AdS black hole solutions contains non-Abelian gauge field configurations with positive integer Chern numbers and finite energy density. Larger Chern numbers increase the Hawking-Page transition temperature. In the holographically dual field theory this indicates a significant effect on the deconfinement phase transition. Black holes with one Hawking temperature can have distinct Chern numbers, potentially enabling topological transitions. A second family of analytic solutions, rotating black branes, is also provided. These rotating solutions induce states with propagating charge density waves in the dual field theory. We compute the Hawking temperature, entropy density, angular velocity and free energy for these black holes/branes. These correspond to thermodynamic data in the dual field theory. For these states the energy-momentum tensor, (non-)conserved current, and topological charge are interpreted.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase

The protein microenvironment surrounding the flavin cofactor in flavoenzymes is key to the efficiency and diversity of reactions catalysed by this class of enzymes. X-ray diffraction structures of oxidoreductase flavoenzymes have revealed recurrent features which facilitate catalysis, such as a hydrogen bond between a main chain nitrogen atom and the flavin redox center (N5). A neutron diffraction study of cholesterol oxidase has revealed an unusual elongated main chain nitrogen to hydrogen bond distance positioning the hydrogen atom towards the flavin N5 reactive center. Investigation of the structural features which could cause such an unusual occurrence revealed a positively charged lysine side chain, conserved in other flavin mediated oxidoreductases, in a second shell away from the FAD cofactor acting to polarize the peptide bond through interaction with the carbonyl oxygen atom. Double-hybrid density functional theory calculations confirm that this electrostatic arrangement affects the N-H bond length in the region of the flavin reactive center. We propose a novel second-order partial-charge interaction network which enables the correct orientation of the hydride receiving orbital of N5. The implications of these observations for flavin mediated redox chemistry are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Status of the Jefferson Lab Eta Factory (JEF) experiment

The Jefferson Lab Eta Factory (JEF) experiment is an experiment running in Hall D at Jefferson Lab that focuses on studying the decays of the ¿ meson. These decays provide a rich laboratory for searching for new charge conjugation violating / parity conserving (CVPC) processes, looking for hints of Beyond Standard Model physics, and probing higher order terms in Chiral Perturbation Theory. The flagship channel is the rare decay ¿ ¿ p0¿¿, the measurement of which required an upgrade to the existing equipment in Hall D. The experiment uses the GlueX detector, a fixed-target large acceptance spectrometer based on a solenoid magnet containing drift chambers for tracking charged particles and a lead-scintillator barrel calorimeter in the central region and an array of 4 × 4 × 45 cm3 lead glass blocks in the forward region for detecting neutral particles. During the last two years the inner 80×80 cm2 region of the forward calorimeter has been replaced by an array of 2 × 2 × 20 cm3 lead tungstate crystals, which provide factors of two improvement in energy and position resolution. The first round of data taking with this configuration took place this year. A first look at the data will be presented.

Taylor, Simon [Thomas Jefferson National Accelerat↗
DOE OSTI2019

Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics

The many-body expansion (MBE) and its extension to overlapping fragments, the generalized (G)MBE, constitute the theoretical basis for most fragment-based approaches for large-scale quantum chemistry. We reformulate the GMBE for use with embedding charges determined self-consistently from the fragment wave functions, in a manner that preserves the variational nature of the underlying self-consistent field method. As a result, the analytic gradient retains the simple “sum of fragment gradients” form that is often assumed in practice, sometimes incorrectly. This obviates (without approximation) the need to solve coupled-perturbed equations, and we demonstrate stable, fragment-based ab initio molecular dynamics simulations using this technique. Energy conservation fails when charge-response contributions to the Fock matrix are neglected, even while geometry optimizations and vibrational frequency calculations may yet be accurate. Stable simulations can be recovered by means of straightforward modifications introduced here, providing a general paradigm for fragment-based ab initio molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Heavy neutrinos with dynamic jet vetoes: multilepton searches at $\sqrt{s}=14$, 27, and 100 TeV

Heavy neutrinos (N) remain one of most promising explanations for the ori-gin of neutrinos’ tiny masses and large mixing angles. In light of broad advances in un-derstanding and modeling of hadron collisions at large momentum transfers, we revisit the long-standard search strategy for heavy N decaying to multiple charged leptons (ℓ), pp → NℓX → 3ℓνX. For electroweak and TeV-scale N, we propose a qualitatively new collider analysis premised on a dynamic jet veto and discriminating, on an event-by-event basis, according to the relative amount of hadronic and leptonic activity. We report that the sensitivity to heavy neutrinos at the CERN Large Hadron Collider (LHC) can be improved by roughly an order of magnitude at both $\mathcal{L}$ = 300 fb-1 and 3 ab-1. At s√=14 TeV with $\mathcal{L}$ = 3 ab -1 , we find active-sterile mixing as small as |V ℓN | 2 = 10 -2 (10 -3 ) [5 × 10 -4 ] can be probed at 95% CL for heavy Dirac neutrinos masses $m$ N ≲ 1200 (300) [200] GeV, well beyond the present |V ℓN | 2 ≲ 10 -3 - 10 -1 constraints for such heavy states set by indirect searches and precision measurements. The improvement holds also for Majorana N, and is largely independent of whether charged lepton flavor is conserved or violated. The analysis, built almost entirely from inclusive, transverse observables, is designed to be robust across increasing collider energies, and hence serves as a basis for searches at future colliders: with $\mathcal{L}$ = 15ab -1 at $\sqrt{s}$ = 27 TeV,onecanprobemixingbelow |V ℓN | 2 = 10 -2 (10 -3 )[2 × 10 -4 ] for m N ≲ 3500 (700) [200] GeV. At a hypothetical 100 TeV pp collider with $\mathcal{L}$ = 30 ab -1 , one can probe mixing down to 9 × 10 -5 for m N ≲ 200 GeV, below 10 -3 for m N ≲ 4 TeV, and below 10 -2 for m N ≲ 15 TeV. We anticipate these results can be further improved with detector-specific tuning and application of multi-variant / machines learning techniques. To facilitate such investigations, we make publicly available Monte Carlo libraries needed for the precision computations/simulations used in our study.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A phase-field study of stainless-steel oxidation from high-temperature carbon dioxide exposure

An electrochemical phase-field model has been developed to investigate the oxidation mechanisms of the 21-2N valve stainless steel alloy exposed to carbon dioxide at 973 K. Three oxide phases observed in oxidation experiments are included in the model: Mn 3 O 4 , Cr 2 O 3 , and MnCr 2 O 4 . Local charge neutrality and the conserved current condition are assumed to include the impact of the electric potential on oxidation, though it is found to be negligible when the system is electrically isolated. The sensitivity of the oxidation processes to the values of the diffusion mobilities is examined, and the oxidation rate is calibrated against experimental data by modifying the sensitive mobilities. We find that both inward oxygen and outward metal diffusion are important for oxidation. Furthermore, by investigating the impact of the order of the initial oxide layers, we find that Cr 2 O 3 serves as a barrier to outward Mn diffusion. Moreover, controlling the initial oxide layer order can be used to limit oxidation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Data-driven prediction of the output composition of an atmospheric pressure plasma jet

Cold atmospheric plasma (CAP) in open air hosts numerous chemical species engaged in thousands of chemical reactions. Comprehensive diagnosis of its chemical composition is important across various fields from medicine, where reactive oxygen and nitrogen play key roles, to surface modification. In applications, a centimeter-scale helium–air jet operates for minutes, featuring micrometer-sized streamers and an atmospheric pressure-induced collision frequency in the hundreds of GHz range. To address this intricate multi-scale issue, we introduce a machine learning approach: using a physics-informed neural network (PINN) to tackle the multi-scale complexities inherent in predicting the complete list of species concentrations, gas temperature, and electron temperature of a CAP jet supplied with a mixture of helium and air. Experimental measurements of O 3 , N 2 O, and NO 2 concentrations downstream of the plasma jet, combined with fundamental physics laws, the conservation of mass and charge, constrain the PINN, enabling it to predict the concentrations of all species that are not available from the experiment, along with gas and electron temperatures. The results, therefore, obey all the physical laws we provided and can have a chemical balance with the measured concentrations. In conclusion, this methodology holds promise for describing and potentially regulating complex systems with limited experimental datasets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Kinetically constrained freezing transition in a dipole-conserving system

Here, we study a stochastic lattice gas of particles in one dimension with strictly finite-range interactions that respect the fractonlike conservation laws of total charge and dipole moment. As the charge density is varied, the connectivity of the system's charge configurations under the dynamics changes qualitatively. We find two distinct phases: Near half filling the system thermalizes subdiffusively, with almost all configurations belonging to a single dynamically connected sector. As the charge density is tuned away from half filling there is a phase transition to a frozen phase, where locally active finite bubbles cannot exchange particles and the system fails to thermalize. The two phases exemplify what has recently been referred to as weak and strong Hilbert space fragmentation, respectively. We study the static and dynamic scaling properties of this weak-to-strong fragmentation phase transition in a kinetically constrained classical Markov circuit model, obtaining some conjectured exact critical exponents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Static spherically symmetric Kerr-Schild metrics and implications for the classical double copy

Here, we discuss the physical interpretation of stress-energy tensors that source static spherically symmetric Kerr-Schild metrics. We find that the sources of such metrics with no curvature singularities or horizons do not simultaneously satisfy the weak and strong energy conditions. Sensible stress-energy tensors usually satisfy both of them. Under most circumstances, these sources are not perfect fluids and contain shear stresses. Furthermore, we show that for these systems the classical double copy associates the electric charge density to the Komar energy density. In addition, we demonstrate that the stress-energy tensors are determined by the electric charge density and their conservation equations.

79 ASTRONOMY AND ASTROPHYSICS↗